MMsINC Database Search


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MMsINC code: MMs00487931

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H18N2O2S/c1-11-7-12(2)15(13(3)8-11)20(18,19)17-10-14-5-4-6-16-9-14/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8606 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.52748	SlogP: 2.75176	Reactive groups: 0

Topological Properties
Globularity: 0.177511	Sterimol/B1: 2.49397	Sterimol/B2: 4.6781	Sterimol/B3: 4.74431
Sterimol/B4: 6.52904	Sterimol/L: 15.1778

Surface and Volume Properties
Accessible surface: 511.665	Positive charged surface: 317.906	Negative charged surface: 193.759	Volume: 274.375
Hydrophobic surface: 429.499	Hydrophilic surface: 82.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.